REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3dxa_1_H DATA FIRST_RESID 1 DATA SEQUENCE EENLLDFVRF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.596 176.600 -0.007 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 2 E N 0.687 120.883 120.200 -0.007 0.000 2.280 2 E HA 0.327 4.677 4.350 0.000 0.000 0.261 2 E C -0.769 175.823 176.600 -0.013 0.000 1.088 2 E CA -0.618 55.776 56.400 -0.010 0.000 0.915 2 E CB 0.928 30.622 29.700 -0.009 0.000 1.141 2 E HN 0.229 nan 8.360 nan 0.000 0.433 3 N N 1.506 120.195 118.700 -0.018 0.000 2.448 3 N HA 0.267 5.007 4.740 0.000 0.000 0.279 3 N C -1.844 173.645 175.510 -0.035 0.000 1.025 3 N CA -0.345 52.689 53.050 -0.026 0.000 0.898 3 N CB 0.702 39.171 38.487 -0.029 0.000 1.303 3 N HN 0.340 nan 8.380 nan 0.000 0.495 4 L N 3.767 124.967 121.223 -0.039 0.000 2.317 4 L HA 0.398 4.738 4.340 0.000 0.000 0.281 4 L C 0.745 177.565 176.870 -0.084 0.000 1.024 4 L CA -0.683 54.127 54.840 -0.050 0.000 0.810 4 L CB 1.217 43.258 42.059 -0.031 0.000 1.240 4 L HN 0.533 nan 8.230 nan 0.000 0.427 5 L N 3.183 124.324 121.223 -0.137 0.000 1.971 5 L HA -0.089 4.251 4.340 0.000 0.000 0.208 5 L C 1.531 178.242 176.870 -0.266 0.000 1.083 5 L CA 2.600 57.283 54.840 -0.261 0.000 0.753 5 L CB -0.572 41.236 42.059 -0.418 0.000 0.893 5 L HN 0.931 nan 8.230 nan 0.000 0.436 6 D N -2.035 118.240 120.400 -0.207 0.000 2.394 6 D HA -0.122 4.518 4.640 0.000 0.000 0.226 6 D C 1.851 178.065 176.300 -0.144 0.000 0.990 6 D CA 0.511 54.435 54.000 -0.126 0.000 0.902 6 D CB -0.994 39.809 40.800 0.005 0.000 1.038 6 D HN 0.353 nan 8.370 nan 0.000 0.499 7 F N 0.930 120.890 119.950 0.017 0.000 2.608 7 F HA 0.033 4.560 4.527 0.000 0.000 0.293 7 F C 0.843 176.657 175.800 0.024 0.000 1.163 7 F CA -0.333 57.678 58.000 0.019 0.000 1.488 7 F CB -1.077 37.931 39.000 0.013 0.000 1.116 7 F HN -0.101 nan 8.300 nan 0.000 0.613 8 V N 3.993 123.812 119.914 -0.159 0.000 2.425 8 V HA 0.259 4.379 4.120 0.000 0.000 0.276 8 V C -0.011 176.112 176.094 0.048 0.000 1.017 8 V CA -0.150 62.116 62.300 -0.057 0.000 1.062 8 V CB -0.293 31.454 31.823 -0.126 0.000 0.997 8 V HN 0.521 nan 8.190 nan 0.000 0.476 9 R N 4.990 125.550 120.500 0.099 0.000 2.740 9 R HA 0.465 4.805 4.340 0.000 0.000 0.273 9 R C -0.704 175.709 176.300 0.188 0.000 0.998 9 R CA -0.782 55.415 56.100 0.162 0.000 0.900 9 R CB 1.714 32.100 30.300 0.144 0.000 1.223 9 R HN 0.586 nan 8.270 nan 0.000 0.466 10 F N 0.000 119.959 119.950 0.016 0.000 2.286 10 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 10 F CA 0.000 58.009 58.000 0.014 0.000 1.383 10 F CB 0.000 39.006 39.000 0.010 0.000 1.145 10 F HN 0.000 nan 8.300 nan 0.000 0.574